C94H119N39O19 — CID 118710557
4-acetamido-N-[5-[[3-[[2-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 118710557) has the molecular formula C94H119N39O19 and a molecular weight of 2099.24 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[3-[[2-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
| Compound Name | 4-acetamido-N-[5-[[3-[[2-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide |
|---|---|
| PubChem CID | 118710557 |
| Molecular Formula | C94H119N39O19 |
| Molecular Weight | 2099.24 g/mol |
| Exact Mass | 2097.95 |
| IUPAC Name | 4-acetamido-N-[5-[[3-[[2-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide |
| SMILES | CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)Nc9cn(C)c(C(=O)Nc%10cc(C(=O)NCCC(=O)Nc%11cn(C)c(C(=O)Nc%12cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c%12)n%11)n(C)c%10)n9)n(C)c8)n7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1 |
| InChI | InChI=1S/C94H119N39O19/c1-52(134)103-65-46-128(9)77(115-65)89(147)104-54-36-61(124(5)41-54)85(143)99-28-20-74(138)113-69-50-132(13)81(119-69)93(151)108-57-38-63(126(7)44-57)87(145)101-30-21-73(137)111-67-48-130(11)79(117-67)91(149)105-53-34-59(122(3)40-53)83(141)97-25-15-18-72(136)110-66-47-129(10)78(116-66)90(148)106-56-37-62(125(6)43-56)86(144)100-29-22-76(140)114-70-51-133(14)82(120-70)94(152)109-58-39-64(127(8)45-58)88(146)102-31-23-75(139)112-68-49-131(12)80(118-68)92(150)107-55-35-60(123(4)42-55)84(142)98-27-19-71(135)96-26-17-33-121(2)32-16-24-95/h34-51H,15-33,95H2,1-14H3,(H,96,135)(H,97,141)(H,98,142)(H,99,143)(H,100,144)(H,101,145)(H,102,146)(H,103,134)(H,104,147)(H,105,149)(H,106,148)(H,107,150)(H,108,151)(H,109,152)(H,110,136)(H,111,137)(H,112,139)(H,113,138)(H,114,140) |
| InChIKey | VBGUCGFULHJPBT-UHFFFAOYSA-N |
| XLogP | 0.68 |
| TPSA | 718.66 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2099.24 |
| LogP ≤ 5 | 0.68 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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